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Compile Data Set for Download or QSAR

Found 25 hits Enz. Inhib. hit(s) with all data for entry = 50040919   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50402181
PNG
(CHEMBL2208259)
Show SMILES Clc1ccc2NC(=O)\C(=C\c3ccc(CN4C(=O)C(=O)c5cc(Cl)ccc45)o3)c2c1
Show InChI InChI=1S/C22H12Cl2N2O4/c23-11-1-5-18-15(7-11)16(21(28)25-18)9-13-3-4-14(30-13)10-26-19-6-2-12(24)8-17(19)20(27)22(26)29/h1-9H,10H2,(H,25,28)/b16-9+
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n/an/a 2.30E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50391109
PNG
(CHEMBL179166 | Sodium orthovanadate (SOV) | Vanada...)
Show SMILES [O-][V]([O-])([O-])=O
Show InChI InChI=1S/4O.V/q;3*-1;
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n/an/a 2.58E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TCPTP


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50402182
PNG
(CHEMBL2208249)
Show SMILES Brc1ccc2NC(=O)\C(=C\c3ccc(CN4C(=O)C(=O)c5ccccc45)o3)c2c1
Show InChI InChI=1S/C22H13BrN2O4/c23-12-5-8-18-16(9-12)17(21(27)24-18)10-13-6-7-14(29-13)11-25-19-4-2-1-3-15(19)20(26)22(25)28/h1-10H,11H2,(H,24,27)/b17-10+
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n/an/a 2.80E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50402183
PNG
(CHEMBL2208258)
Show SMILES Cc1ccc2NC(=O)\C(=C\c3ccc(CN4C(=O)C(=O)c5cc(Cl)ccc45)o3)c2c1
Show InChI InChI=1S/C23H15ClN2O4/c1-12-2-6-19-16(8-12)17(22(28)25-19)10-14-4-5-15(30-14)11-26-20-7-3-13(24)9-18(20)21(27)23(26)29/h2-10H,11H2,1H3,(H,25,28)/b17-10+
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n/an/a 3.37E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50402185
PNG
(CHEMBL2208256)
Show SMILES Cc1ccc2N(Cc3ccc(\C=C4\C(=O)Nc5ccc(Cl)cc45)o3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C23H15ClN2O4/c1-12-2-7-20-18(8-12)21(27)23(29)26(20)11-15-5-4-14(30-15)10-17-16-9-13(24)3-6-19(16)25-22(17)28/h2-10H,11H2,1H3,(H,25,28)/b17-10+
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n/an/a 3.46E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50402189
PNG
(CHEMBL2208252)
Show SMILES Clc1ccc2NC(=O)\C(=C\c3ccc(CN4C(=O)C(=O)c5ccccc45)o3)c2c1
Show InChI InChI=1S/C22H13ClN2O4/c23-12-5-8-18-16(9-12)17(21(27)24-18)10-13-6-7-14(29-13)11-25-19-4-2-1-3-15(19)20(26)22(25)28/h1-10H,11H2,(H,24,27)/b17-10+
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n/an/a 4.41E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50391109
PNG
(CHEMBL179166 | Sodium orthovanadate (SOV) | Vanada...)
Show SMILES [O-][V]([O-])([O-])=O
Show InChI InChI=1S/4O.V/q;3*-1;
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n/an/a 4.58E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50402184
PNG
(CHEMBL2208257)
Show SMILES Clc1ccc2N(Cc3ccc(\C=C4\C(=O)Nc5ccccc45)o3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C22H13ClN2O4/c23-12-5-8-19-17(9-12)20(26)22(28)25(19)11-14-7-6-13(29-14)10-16-15-3-1-2-4-18(15)24-21(16)27/h1-10H,11H2,(H,24,27)/b16-10+
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n/an/a 4.59E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50402187
PNG
(CHEMBL2208254)
Show SMILES Cc1ccc2N(Cc3ccc(\C=C4\C(=O)Nc5ccc(Br)cc45)o3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C23H15BrN2O4/c1-12-2-7-20-18(8-12)21(27)23(29)26(20)11-15-5-4-14(30-15)10-17-16-9-13(24)3-6-19(16)25-22(17)28/h2-10H,11H2,1H3,(H,25,28)/b17-10+
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n/an/a 5.23E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50402190
PNG
(CHEMBL2208251)
Show SMILES [O-][N+](=O)c1ccc2NC(=O)\C(=C\c3ccc(CN4C(=O)C(=O)c5ccccc45)o3)c2c1
Show InChI InChI=1S/C22H13N3O6/c26-20-15-3-1-2-4-19(15)24(22(20)28)11-14-7-6-13(31-14)10-17-16-9-12(25(29)30)5-8-18(16)23-21(17)27/h1-10H,11H2,(H,23,27)/b17-10+
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n/an/a 5.35E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50402186
PNG
(CHEMBL2208255)
Show SMILES Cc1ccc2NC(=O)\C(=C\c3ccc(CN4C(=O)C(=O)c5cc(C)ccc45)o3)c2c1
Show InChI InChI=1S/C24H18N2O4/c1-13-3-7-20-17(9-13)18(23(28)25-20)11-15-5-6-16(30-15)12-26-21-8-4-14(2)10-19(21)22(27)24(26)29/h3-11H,12H2,1-2H3,(H,25,28)/b18-11+
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n/an/a 5.70E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50402188
PNG
(CHEMBL2208253)
Show SMILES Cc1ccc2N(Cc3ccc(\C=C4\C(=O)Nc5ccccc45)o3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C23H16N2O4/c1-13-6-9-20-18(10-13)21(26)23(28)25(20)12-15-8-7-14(29-15)11-17-16-4-2-3-5-19(16)24-22(17)27/h2-11H,12H2,1H3,(H,24,27)/b17-11+
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n/an/a 6.71E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50402192
PNG
(CHEMBL2208248)
Show SMILES O=C1Nc2ccccc2\C1=C/c1ccc(CN2C(=O)C(=O)c3ccccc23)o1
Show InChI InChI=1S/C22H14N2O4/c25-20-16-6-2-4-8-19(16)24(22(20)27)12-14-10-9-13(28-14)11-17-15-5-1-3-7-18(15)23-21(17)26/h1-11H,12H2,(H,23,26)/b17-11+
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n/an/a 7.63E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50402191
PNG
(CHEMBL2208250)
Show SMILES Cc1ccc2NC(=O)\C(=C\c3ccc(CN4C(=O)C(=O)c5ccccc45)o3)c2c1
Show InChI InChI=1S/C23H16N2O4/c1-13-6-9-19-17(10-13)18(22(27)24-19)11-14-7-8-15(29-14)12-25-20-5-3-2-4-16(20)21(26)23(25)28/h2-11H,12H2,1H3,(H,24,27)/b18-11+
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n/an/a 9.82E+3n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50402182
PNG
(CHEMBL2208249)
Show SMILES Brc1ccc2NC(=O)\C(=C\c3ccc(CN4C(=O)C(=O)c5ccccc45)o3)c2c1
Show InChI InChI=1S/C22H13BrN2O4/c23-12-5-8-18-16(9-12)17(21(27)24-18)10-13-6-7-14(29-13)11-25-19-4-2-1-3-15(19)20(26)22(25)28/h1-10H,11H2,(H,24,27)/b17-10+
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n/an/a 1.15E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TCPTP


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1C


(Homo sapiens (Human))
BDBM50391109
PNG
(CHEMBL179166 | Sodium orthovanadate (SOV) | Vanada...)
Show SMILES [O-][V]([O-])([O-])=O
Show InChI InChI=1S/4O.V/q;3*-1;
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n/an/a 1.87E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of SHP-1


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Tyrosine-protein phosphatase non-receptor type 2


(Homo sapiens (Human))
BDBM50402181
PNG
(CHEMBL2208259)
Show SMILES Clc1ccc2NC(=O)\C(=C\c3ccc(CN4C(=O)C(=O)c5cc(Cl)ccc45)o3)c2c1
Show InChI InChI=1S/C22H12Cl2N2O4/c23-11-1-5-18-15(7-11)16(21(28)25-18)9-13-3-4-14(30-13)10-26-19-6-2-12(24)8-17(19)20(27)22(26)29/h1-9H,10H2,(H,25,28)/b16-9+
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n/an/a 1.88E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TCPTP


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase F (LAR)


(Homo sapiens (Human))
BDBM50391109
PNG
(CHEMBL179166 | Sodium orthovanadate (SOV) | Vanada...)
Show SMILES [O-][V]([O-])([O-])=O
Show InChI InChI=1S/4O.V/q;3*-1;
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n/an/a 2.46E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of LAR


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50402194
PNG
(CHEMBL2208247)
Show SMILES Cc1ccc2N(Cc3ccc(C=O)o3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C15H11NO4/c1-9-2-5-13-12(6-9)14(18)15(19)16(13)7-10-3-4-11(8-17)20-10/h2-6,8H,7H2,1H3
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n/an/a>6.00E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50402195
PNG
(CHEMBL2208246)
Show SMILES O=Cc1ccc(CN2C(=O)C(=O)c3ccccc23)o1
Show InChI InChI=1S/C14H9NO4/c16-8-10-6-5-9(19-10)7-15-12-4-2-1-3-11(12)13(17)14(15)18/h1-6,8H,7H2
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n/an/a>6.00E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50402193
PNG
(CHEMBL2203337)
Show SMILES Clc1ccc2N(Cc3ccc(C=O)o3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C14H8ClNO4/c15-8-1-4-12-11(5-8)13(18)14(19)16(12)6-9-2-3-10(7-17)20-9/h1-5,7H,6H2
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n/an/a>6.00E+4n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of recombinant PTP1B using para-nitrophenylphosphate as substrate by high throughput screening assay


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase F (LAR)


(Homo sapiens (Human))
BDBM50402181
PNG
(CHEMBL2208259)
Show SMILES Clc1ccc2NC(=O)\C(=C\c3ccc(CN4C(=O)C(=O)c5cc(Cl)ccc45)o3)c2c1
Show InChI InChI=1S/C22H12Cl2N2O4/c23-11-1-5-18-15(7-11)16(21(28)25-18)9-13-3-4-14(30-13)10-26-19-6-2-12(24)8-17(19)20(27)22(26)29/h1-9H,10H2,(H,25,28)/b16-9+
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n/an/a>1.00E+5n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of LAR


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein phosphatase F (LAR)


(Homo sapiens (Human))
BDBM50402182
PNG
(CHEMBL2208249)
Show SMILES Brc1ccc2NC(=O)\C(=C\c3ccc(CN4C(=O)C(=O)c5ccccc45)o3)c2c1
Show InChI InChI=1S/C22H13BrN2O4/c23-12-5-8-18-16(9-12)17(21(27)24-18)10-13-6-7-14(29-13)11-25-19-4-2-1-3-15(19)20(26)22(25)28/h1-10H,11H2,(H,24,27)/b17-10+
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n/an/a>1.00E+5n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of LAR


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1C


(Homo sapiens (Human))
BDBM50402181
PNG
(CHEMBL2208259)
Show SMILES Clc1ccc2NC(=O)\C(=C\c3ccc(CN4C(=O)C(=O)c5cc(Cl)ccc45)o3)c2c1
Show InChI InChI=1S/C22H12Cl2N2O4/c23-11-1-5-18-15(7-11)16(21(28)25-18)9-13-3-4-14(30-13)10-26-19-6-2-12(24)8-17(19)20(27)22(26)29/h1-9H,10H2,(H,25,28)/b16-9+
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n/an/a>1.00E+5n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of SHP-1


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1C


(Homo sapiens (Human))
BDBM50402182
PNG
(CHEMBL2208249)
Show SMILES Brc1ccc2NC(=O)\C(=C\c3ccc(CN4C(=O)C(=O)c5ccccc45)o3)c2c1
Show InChI InChI=1S/C22H13BrN2O4/c23-12-5-8-18-16(9-12)17(21(27)24-18)10-13-6-7-14(29-13)11-25-19-4-2-1-3-15(19)20(26)22(25)28/h1-10H,11H2,(H,24,27)/b17-10+
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n/an/a>1.00E+5n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of SHP-1


Bioorg Med Chem Lett 22: 7440-3 (2012)


Article DOI: 10.1016/j.bmcl.2012.10.054
BindingDB Entry DOI: 10.7270/Q21C1Z14
More data for this
Ligand-Target Pair